tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate

C16H22Cl2N2O2 — CID 166075296

IUPACtert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H22Cl2N2O2/c1-11-10-19(15(21)22-16(2,3)4)5-6-20(11)14-8-12(17)7-13(18)9-14/h7-9,11H,5-6,10H2,1-4H3
InChIKeyPVFBCMATLVOXHJ-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 166075296) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
PubChem CID166075296
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Nametert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H22Cl2N2O2/c1-11-10-19(15(21)22-16(2,3)4)5-6-20(11)14-8-12(17)7-13(18)9-14/h7-9,11H,5-6,10H2,1-4H3
InChIKeyPVFBCMATLVOXHJ-UHFFFAOYSA-N
XLogP4.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate (CID 166075296) is tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is PVFBCMATLVOXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-11-10-19(15(21)22-16(2,3)4)5-6-20(11)14-8-12(17)7-13(18)9-14/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 345.27 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166075296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).